APPLICATION OF AN AUTOMATED CHEMISTRY WORKSTATION TO PROBLEMS IN SYNTHETIC CHEMISTRY
An automated chemistry workstation is applied to problems in the synthetic chemistry of porphyrins. A factorial design study (sixteen experiments, 96 data points) was performed to examine the role of catalyst and reactant concentrations on porphyrin yield. Four experiments could be scheduled to run concurrently; all sixteen experiments were completed in less than 1 day of workstation time. The response surface from this experiment shows the conditions for achieving the highest yield. A simplex optimization was performed over the same reaction space, requiring fewer experiments to arrive at the optimal reaction parameters. A strategic search was performed to screen a list of reagents for catalytic activity. The effective concentration range of each catalyst was surveyed by systematic modification of an ongoing reaction. By terminating reactions when a yield threshold was surpassed or when the entire concentration range had been spanned, compounds with catalytic activity and their effective concentration ranges were identified with minimal experimentation. A new scientific finding was made concerning the catalytic activity of methanesulfonic acid in the porphyrin condensation. Automated chemistry workstations of this type should yield rapid accelerations in scientific research.
Chemometrics And Intelligent Laboratory Systems